data_2013957 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m197 _journal_page_last m199 _publ_section_title ; catena-Poly[europium(III)-tri-\m-2,3-dimethoxybenzoato] ; loop_ _publ_author_name 'Li, Xia' 'Zou, Ying-Quan' 'Zheng, Bo' 'Hu, Huai-Ming' _chemical_formula_moiety 'C27 H27 Eu O12' _chemical_formula_sum 'C27 H27 Eu O12' _chemical_formula_iupac '[Eu (C9 H9 O4)3]' _chemical_formula_weight 695.45 _symmetry_cell_setting 'Orthorhombic' _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 18.9555(14) _cell_length_b 8.0426(4) _cell_length_c 17.1475(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2614.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.767 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Eu1 0.011940(10) 0.40310(2) 0.285830(10) 0.02322(6) Uani d . 1 . . Eu O1 0.0782(2) 0.0713(6) 0.27178(19) 0.0462(12) Uani d . 1 . . O O2 0.0619(2) 0.2178(4) 0.3776(2) 0.0364(10) Uani d . 1 . . O O3 0.1354(3) 0.1169(6) 0.5053(2) 0.0460(11) Uani d . 1 . . O O4 0.2473(3) -0.0423(6) 0.5598(2) 0.0474(12) Uani d . 1 . . O O5 -0.0969(2) 0.3125(5) 0.3565(2) 0.0389(10) Uani d . 1 . . O O6 -0.0654(2) 0.1594(4) 0.25658(19) 0.0301(9) Uani d . 1 . . O O7 -0.1539(2) -0.0733(4) 0.20444(19) 0.0324(8) Uani d . 1 . . O O8 -0.2813(2) -0.2100(5) 0.2143(3) 0.0529(11) Uani d . 1 . . O O9 0.0317(2) 0.3494(4) 0.15500(18) 0.0385(11) Uani d . 1 . . O O10 0.0015(2) 0.0942(4) 0.11301(13) 0.0316(9) Uani d . 1 . . O O11 -0.0279(2) 0.0764(5) -0.0421(2) 0.0422(11) Uani d . 1 . . O O12 0.0161(3) 0.1671(5) -0.18185(18) 0.0491(12) Uani d . 1 . . O C1 0.0951(3) 0.1042(7) 0.3419(3) 0.0322(11) Uani d . 1 . . C C2 0.1577(3) 0.0210(6) 0.3758(3) 0.0318(12) Uani d . 1 . . C C3 0.1749(3) 0.0254(7) 0.4548(3) 0.0336(13) Uani d . 1 . . C C4 0.2351(3) -0.0580(7) 0.4821(3) 0.0387(14) Uani d . 1 . . C C5 0.2786(4) -0.1429(7) 0.4313(4) 0.0425(15) Uani d . 1 . . C H5A 0.3187 -0.1972 0.4494 0.051 Uiso calc R 1 . . H C6 0.2612(4) -0.1459(7) 0.3518(3) 0.0404(14) Uani d . 1 . . C H6A 0.2902 -0.2022 0.3169 0.048 Uiso calc R 1 . . H C7 0.2017(4) -0.0665(6) 0.3249(3) 0.0356(13) Uani d . 1 . . C H7A 0.1905 -0.0711 0.2721 0.043 Uiso calc R 1 . . H C8 0.1042(5) 0.0288(10) 0.5697(4) 0.060(2) Uani d . 1 . . C H8A 0.0565 0.0659 0.5769 0.090 Uiso calc R 1 . . H H8B 0.1308 0.0502 0.6162 0.090 Uiso calc R 1 . . H H8C 0.1044 -0.0883 0.5589 0.090 Uiso calc R 1 . . H C9 0.3065(4) -0.1269(9) 0.5918(4) 0.0526(18) Uani d . 1 . . C H9A 0.3067 -0.1139 0.6474 0.079 Uiso calc R 1 . . H H9B 0.3491 -0.0810 0.5705 0.079 Uiso calc R 1 . . H H9C 0.3037 -0.2429 0.5790 0.079 Uiso calc R 1 . . H C10 -0.1098(3) 0.1952(6) 0.3095(3) 0.0274(11) Uani d . 1 . . C C11 -0.1783(3) 0.1038(7) 0.3165(2) 0.0284(10) Uani d . 1 . . C C12 -0.1984(3) -0.0174(7) 0.2632(3) 0.0327(12) Uani d . 1 . . C C13 -0.2651(3) -0.0917(8) 0.2698(3) 0.0401(13) Uani d . 1 . . C C14 -0.3098(4) -0.0464(8) 0.3303(4) 0.0476(16) Uani d . 1 . . C H14A -0.3536 -0.0973 0.3356 0.057 Uiso calc R 1 . . H C15 -0.2891(4) 0.0742(9) 0.3825(3) 0.0484(16) Uani d . 1 . . C H15A -0.3193 0.1054 0.4227 0.058 Uiso calc R 1 . . H C16 -0.2240(4) 0.1490(7) 0.3755(3) 0.0391(15) Uani d . 1 . . C H16A -0.2106 0.2308 0.4109 0.047 Uiso calc R 1 . . H C17 -0.1752(4) -0.0157(8) 0.1264(3) 0.0468(16) Uani d . 1 . . C H17A -0.2234 -0.0464 0.1170 0.070 Uiso calc R 1 . . H H17B -0.1455 -0.0662 0.0878 0.070 Uiso calc R 1 . . H H17C -0.1706 0.1030 0.1236 0.070 Uiso calc R 1 . . H C18 -0.3433(4) -0.3042(8) 0.2262(5) 0.060(2) Uani d . 1 . . C H18A -0.3498 -0.3794 0.1834 0.090 Uiso calc R 1 . . H H18B -0.3832 -0.2308 0.2296 0.090 Uiso calc R 1 . . H H18C -0.3392 -0.3663 0.2738 0.090 Uiso calc R 1 . . H C19 0.0210(3) 0.2425(5) 0.1022(2) 0.0263(11) Uani d . 1 . . C C20 0.0361(3) 0.2994(6) 0.0193(2) 0.0278(12) Uani d . 1 . . C C21 0.0169(4) 0.2092(6) -0.0469(3) 0.0318(12) Uani d . 1 . . C C22 0.0389(4) 0.2645(7) -0.1205(3) 0.0360(13) Uani d . 1 . . C C23 0.0793(3) 0.4041(7) -0.1287(2) 0.0355(12) Uani d . 1 . . C H23A 0.0946 0.4362 -0.1780 0.043 Uiso calc R 1 . . H C24 0.0976(4) 0.4985(6) -0.0639(3) 0.0381(15) Uani d . 1 . . C H24A 0.1235 0.5960 -0.0691 0.046 Uiso calc R 1 . . H C25 0.0758(4) 0.4423(6) 0.0094(3) 0.0378(15) Uani d . 1 . . C H25A 0.0886 0.5033 0.0533 0.045 Uiso calc R 1 . . H C26 0.0062(5) -0.0834(6) -0.0407(3) 0.061(2) Uani d . 1 . . C H26A -0.0275 -0.1672 -0.0263 0.092 Uiso calc R 1 . . H H26B 0.0439 -0.0817 -0.0034 0.092 Uiso calc R 1 . . H H26C 0.0248 -0.1079 -0.0915 0.092 Uiso calc R 1 . . H C27 0.0394(4) 0.2127(11) -0.2567(3) 0.059(2) Uani d . 1 . . C H27A 0.0207 0.1365 -0.2945 0.088 Uiso calc R 1 . . H H27B 0.0900 0.2096 -0.2582 0.088 Uiso calc R 1 . . H H27C 0.0234 0.3232 -0.2684 0.088 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Eu1 0.02751(12) 0.02260(8) 0.01956(8) 0.00044(11) 0.00105(11) -0.00003(8) O1 0.035(2) 0.080(3) 0.0237(17) -0.023(2) -0.0042(16) -0.0009(18) O2 0.041(3) 0.0279(16) 0.0404(19) 0.0065(18) -0.0070(19) 0.0033(14) O3 0.052(3) 0.051(2) 0.0350(18) 0.016(2) -0.0019(18) -0.0012(18) O4 0.041(3) 0.068(3) 0.0326(18) 0.012(2) -0.015(2) -0.0073(16) O5 0.044(3) 0.0386(18) 0.0340(17) -0.0019(19) 0.0101(19) -0.0136(15) O6 0.030(2) 0.0298(16) 0.0308(17) 0.0056(16) 0.0064(16) -0.0009(13) O7 0.032(2) 0.0352(17) 0.0302(16) 0.0023(16) 0.0044(16) 0.0001(14) O8 0.040(3) 0.047(2) 0.072(3) -0.014(2) 0.003(3) -0.013(2) O9 0.052(3) 0.0408(17) 0.0228(15) -0.0076(18) 0.0060(17) -0.0034(12) O10 0.051(3) 0.0249(11) 0.0184(10) -0.003(2) 0.0046(15) 0.0098(10) O11 0.049(3) 0.041(2) 0.0364(16) -0.012(2) 0.0008(18) -0.0034(15) O12 0.068(3) 0.060(2) 0.0194(14) -0.009(3) 0.000(2) -0.0046(14) C1 0.025(3) 0.034(2) 0.037(2) -0.009(3) -0.001(2) 0.008(2) C2 0.029(4) 0.032(2) 0.034(3) -0.006(2) -0.005(2) -0.0005(19) C3 0.032(4) 0.043(2) 0.026(2) -0.001(3) -0.002(2) 0.0024(19) C4 0.031(4) 0.048(3) 0.037(2) 0.002(3) -0.003(3) -0.003(2) C5 0.027(4) 0.045(3) 0.055(3) 0.002(3) -0.002(3) -0.001(2) C6 0.038(4) 0.035(3) 0.048(3) 0.004(3) 0.005(3) -0.004(2) C7 0.044(4) 0.030(2) 0.032(2) -0.001(2) 0.001(2) -0.0037(18) C8 0.056(5) 0.073(4) 0.052(4) 0.003(4) 0.016(4) -0.018(3) C9 0.047(5) 0.060(4) 0.051(3) 0.008(4) -0.019(3) 0.008(3) C10 0.033(3) 0.024(2) 0.025(2) 0.004(2) 0.002(2) -0.0045(16) C11 0.031(3) 0.0267(19) 0.0271(18) 0.006(3) 0.009(2) 0.0016(19) C12 0.029(3) 0.035(2) 0.034(3) 0.004(2) 0.004(2) 0.0041(19) C13 0.032(3) 0.040(2) 0.048(3) -0.002(3) 0.001(2) -0.004(3) C14 0.031(4) 0.051(3) 0.061(4) -0.010(3) 0.008(3) 0.001(3) C15 0.039(4) 0.056(4) 0.050(3) -0.001(3) 0.018(3) -0.002(3) C16 0.043(4) 0.037(3) 0.037(3) 0.002(3) 0.005(3) -0.006(2) C17 0.050(5) 0.059(3) 0.032(3) 0.014(3) -0.009(3) -0.005(2) C18 0.038(4) 0.045(3) 0.098(6) -0.005(3) -0.007(4) -0.004(3) C19 0.029(4) 0.0262(19) 0.0234(18) -0.001(2) 0.004(2) 0.0026(14) C20 0.037(4) 0.0258(19) 0.0202(19) 0.005(2) 0.003(2) 0.0010(16) C21 0.036(3) 0.031(2) 0.029(2) 0.002(3) -0.003(3) 0.0048(16) C22 0.038(4) 0.045(3) 0.024(2) 0.001(3) -0.003(2) -0.0035(19) C23 0.044(4) 0.037(2) 0.025(2) 0.002(3) 0.005(2) 0.002(2) C24 0.056(5) 0.028(2) 0.030(3) -0.009(3) 0.008(3) 0.0032(19) C25 0.054(5) 0.034(3) 0.026(2) -0.007(3) -0.001(3) -0.0013(17) C26 0.107(7) 0.033(2) 0.045(2) -0.012(5) 0.004(4) -0.012(2) C27 0.063(5) 0.088(5) 0.024(2) -0.016(4) 0.011(3) -0.008(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Eu1 O1 . 2.959(5) yes Eu1 O1 3 2.392(4) yes Eu1 O2 . 2.365(4) yes Eu1 O5 . 2.500(4) yes Eu1 O6 . 2.498(4) yes Eu1 O6 3 2.409(3) yes Eu1 O7 3 2.703(4) yes Eu1 O9 . 2.315(3) yes Eu1 O10 3 2.332(3) yes Eu1 Eu1 3_545 4.2291(2) no O1 C1 . 1.272(6) yes O1 Eu1 3_545 2.392(4) no O2 C1 . 1.267(7) yes O3 C3 . 1.361(7) no O3 C8 . 1.440(8) no O4 C4 . 1.360(6) no O4 C9 . 1.422(8) no O5 C10 . 1.264(6) yes O6 C10 . 1.271(6) yes O6 Eu1 3_545 2.409(3) no O7 C12 . 1.388(6) no O7 C17 . 1.472(6) no O7 Eu1 3_545 2.703(4) no O8 C13 . 1.380(7) no O8 C18 . 1.413(8) no O9 C19 . 1.265(5) yes O10 C19 . 1.262(6) yes O10 Eu1 3_545 2.332(3) no O11 C21 . 1.367(7) no O11 C26 . 1.438(7) no O12 C22 . 1.381(6) no O12 C27 . 1.406(6) no C1 C2 . 1.481(8) no C2 C3 . 1.393(7) no C2 C7 . 1.398(8) no C3 C4 . 1.404(8) no C4 C5 . 1.380(8) no C5 C6 . 1.402(8) no C5 H5A . 0.93 no C6 C7 . 1.376(9) no C6 H6A . 0.93 no C7 H7A . 0.93 no C8 H8A . 0.96 no C8 H8B . 0.96 no C8 H8C . 0.96 no C9 H9A . 0.96 no C9 H9B . 0.96 no C9 H9C . 0.96 no C10 C11 . 1.497(8) no C11 C16 . 1.380(7) no C11 C12 . 1.389(7) no C12 C13 . 1.404(9) no C13 C14 . 1.389(8) no C14 C15 . 1.376(9) no C14 H14A . 0.93 no C15 C16 . 1.379(10) no C15 H15A . 0.93 no C16 H16A . 0.93 no C17 H17A . 0.96 no C17 H17B . 0.96 no C17 H17C . 0.96 no C18 H18A . 0.96 no C18 H18B . 0.96 no C18 H18C . 0.96 no C19 C20 . 1.521(6) no C20 C25 . 1.384(7) no C20 C21 . 1.396(6) no C21 C22 . 1.402(7) no C22 C23 . 1.366(8) no C23 C24 . 1.390(7) no C23 H23A . 0.93 no C24 C25 . 1.398(7) no C24 H24A . 0.93 no C25 H25A . 0.93 no C26 H26A . 0.96 no C26 H26B . 0.96 no C26 H26C . 0.96 no C27 H27A . 0.96 no C27 H27B . 0.96 no C27 H27C . 0.96 no